2-(3-methylbutoxy)-5-nitroaniline;hydrochloride

C11H17ClN2O3 — CID 3026836

IUPAC2-(3-methylbutoxy)-5-nitroaniline;hydrochloride
SMILESCC(C)CCOc1ccc([N+](=O)[O-])cc1N.Cl
InChIInChI=1S/C11H16N2O3.ClH/c1-8(2)5-6-16-11-4-3-9(13(14)15)7-10(11)12;/h3-4,7-8H,5-6,12H2,1-2H3;1H
InChIKeyMSGVBEXNMXEWHV-UHFFFAOYSA-N
MW260.72 g/mol
LogP3.02
Rot. Bonds5

About 2-(3-methylbutoxy)-5-nitroaniline;hydrochloride

2-(3-methylbutoxy)-5-nitroaniline;hydrochloride (PubChem CID 3026836) has the molecular formula C11H17ClN2O3 and a molecular weight of 260.72 g/mol. Its IUPAC name is 2-(3-methylbutoxy)-5-nitroaniline;hydrochloride.

Molecular Properties

Compound Name2-(3-methylbutoxy)-5-nitroaniline;hydrochloride
PubChem CID3026836
Molecular FormulaC11H17ClN2O3
Molecular Weight260.72 g/mol
Exact Mass260.09
IUPAC Name2-(3-methylbutoxy)-5-nitroaniline;hydrochloride
SMILESCC(C)CCOc1ccc([N+](=O)[O-])cc1N.Cl
InChIInChI=1S/C11H16N2O3.ClH/c1-8(2)5-6-16-11-4-3-9(13(14)15)7-10(11)12;/h3-4,7-8H,5-6,12H2,1-2H3;1H
InChIKeyMSGVBEXNMXEWHV-UHFFFAOYSA-N
XLogP3.02
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylbutoxy)-5-nitrobenzenesulfonamide
CID 43342318
2-[2-(2-butoxyethoxy)ethoxy]-5-nitroaniline
CID 70583822
2-[3-(diethylamino)propoxy]-5-nitroaniline
CID 39222496
2-[3-(diethylamino)-2-methylpropoxy]-5-nitroaniline
CID 82037838
1-amino-3-(2-amino-4-nitrophenoxy)propan-2-ol;hydrochloride
CID 19835547
2-(4-methylpentoxy)-5-nitrobenzenesulfonamide
CID 83157782
3-amino-4-(3-methylbutoxy)benzaldehyde
CID 82057087
5-bromo-2-(3-methylbutoxy)aniline
CID 26190377
5-iodo-2-(3-methylbutoxy)aniline
CID 66080957
1-(3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene
CID 163715158
2-[3-(4-methylpiperazin-1-yl)propoxy]-5-nitroaniline
CID 39217496
[2-[2-(3-methylbutoxy)ethoxy]-5-nitrophenyl]methanol
CID 61484381

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutoxy)-5-nitroaniline;hydrochloride?
The IUPAC name of 2-(3-methylbutoxy)-5-nitroaniline;hydrochloride (CID 3026836) is 2-(3-methylbutoxy)-5-nitroaniline;hydrochloride.
What is the SMILES notation for 2-(3-methylbutoxy)-5-nitroaniline;hydrochloride?
The canonical SMILES for 2-(3-methylbutoxy)-5-nitroaniline;hydrochloride is CC(C)CCOc1ccc([N+](=O)[O-])cc1N.Cl.
What is the InChIKey of 2-(3-methylbutoxy)-5-nitroaniline;hydrochloride?
The InChIKey is MSGVBEXNMXEWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3.ClH/c1-8(2)5-6-16-11-4-3-9(13(14)15)7-10(11)12;/h3-4,7-8H,5-6,12H2,1-2H3;1H.
What are the key properties of 2-(3-methylbutoxy)-5-nitroaniline;hydrochloride?
2-(3-methylbutoxy)-5-nitroaniline;hydrochloride has a molecular weight of 260.72 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutoxy)-5-nitroaniline;hydrochloride is sourced from PubChem (CID 3026836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).